Np mrd loader

Showing NP-Card for 2-Hydroxyethyl salicylate (NP0002894)

Jump To Section:
IdentificationSpectraBioTaxonomyChemoTaxonomyPhysical propertiesLinksReferencesXML
Record Information
Version1.0
Created at2020-11-23 19:43:01 UTC
Updated at2021-08-19 23:59:30 UTC
NP-MRD IDNP0002894
Secondary Accession NumbersNone
Natural Product Identification
Common Name2-Hydroxyethyl salicylate
Provided ByBMRBBMRB logo
DescriptionGlycol salicylate is also known as norgesic or phlogont. It was first documented in 2008 (PMID: 17984079). Based on a literature review very few articles have been published on Glycol salicylate (PMID: 21569750).
Structure
Thumb
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for NP0002894 (2-Hydroxyethyl salicylate)


     RDKit          2D

 23 23  0  0  0  0  0  0  0  0999 V2000
    0.5190   -2.0917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0819   -0.6568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1061    0.4391    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5673    0.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0285   -0.2389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4897   -0.5778    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3792   -0.3178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4034   -1.4137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8646   -1.0747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3016    0.3602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2775    1.4561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8163    1.1171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7921    2.2131    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9063    1.5613    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2283   -1.3610    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3675    1.2223    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6895   -1.7000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5139    0.5181    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9664   -2.8487    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8888   -2.1707    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7628    0.6992    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7145    2.8911    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6691    1.8741    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  2  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 12  7  1  0
  4 14  1  6
  4 15  1  0
  5 16  1  1
  5 17  1  0
  6 18  1  0
  8 19  1  0
  9 20  1  0
 10 21  1  0
 11 22  1  0
 13 23  1  0
M  END
Download

3D MOL for NP0002894 (2-Hydroxyethyl salicylate)

NP0002894
     RDKit          3D

 23 23  0  0  0  0  0  0  0  0999 V2000
   -0.9525   -1.3567   -0.4169 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4191   -0.2240   -0.5179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2382    0.8257   -0.8851 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6216    0.7183   -1.1526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4044    0.2133    0.0399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7524    0.1634   -0.3848 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0107   -0.0208   -0.2582 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6207    1.2078   -0.3612 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9704    1.3693   -0.1102 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7627    0.2888    0.2571 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1412   -0.9270    0.3553 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7825   -1.1038    0.1054 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2542   -2.3662    0.2318 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9696    1.7756   -1.3474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8512    0.1644   -2.0714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1288   -0.8397    0.2302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2770    0.8358    0.9214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7857   -0.5971   -1.0337 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0450    2.0758   -0.6436 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4419    2.3407   -0.1939 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8263    0.4027    0.4573 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7233   -1.7876    0.6378 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8215   -3.1588    0.4984 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  2  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 12  7  1  0
  4 14  1  0
  4 15  1  0
  5 16  1  0
  5 17  1  0
  6 18  1  0
  8 19  1  0
  9 20  1  0
 10 21  1  0
 11 22  1  0
 13 23  1  0
M  END
Download

3D SDF for NP0002894 (2-Hydroxyethyl salicylate)


     RDKit          2D

 23 23  0  0  0  0  0  0  0  0999 V2000
    0.5190   -2.0917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0819   -0.6568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1061    0.4391    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5673    0.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0285   -0.2389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4897   -0.5778    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3792   -0.3178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4034   -1.4137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8646   -1.0747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3016    0.3602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2775    1.4561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8163    1.1171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7921    2.2131    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9063    1.5613    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2283   -1.3610    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3675    1.2223    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6895   -1.7000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5139    0.5181    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9664   -2.8487    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8888   -2.1707    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7628    0.6992    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7145    2.8911    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6691    1.8741    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  2  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 12  7  1  0
  4 14  1  6
  4 15  1  0
  5 16  1  1
  5 17  1  0
  6 18  1  0
  8 19  1  0
  9 20  1  0
 10 21  1  0
 11 22  1  0
 13 23  1  0
M  END
> <DATABASE_ID>
NP0002894

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OCCOC(=O)C1=CC=CC=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C9H10O4/c10-5-6-13-9(12)7-3-1-2-4-8(7)11/h1-4,10-11H,5-6H2

> <INCHI_KEY>
LVYLCBNXHHHPSB-UHFFFAOYSA-N

> <FORMULA>
C9H10O4

> <MOLECULAR_WEIGHT>
182.175

> <EXACT_MASS>
182.057908802

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
23

> <JCHEM_AVERAGE_POLARIZABILITY>
18.03783963526122

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-hydroxyethyl 2-hydroxybenzoate

> <ALOGPS_LOGP>
0.89

> <JCHEM_LOGP>
1.6330554463333333

> <ALOGPS_LOGS>
-1.68

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.095909197891558

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.717813413928639

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7568512972012167

> <JCHEM_POLAR_SURFACE_AREA>
66.76

> <JCHEM_REFRACTIVITY>
46.356500000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.80e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
glycol salicylate

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for NP0002894 (2-Hydroxyethyl salicylate)

NP0002894
     RDKit          3D

 23 23  0  0  0  0  0  0  0  0999 V2000
   -0.9525   -1.3567   -0.4169 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4191   -0.2240   -0.5179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2382    0.8257   -0.8851 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6216    0.7183   -1.1526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4044    0.2133    0.0399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7524    0.1634   -0.3848 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0107   -0.0208   -0.2582 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6207    1.2078   -0.3612 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9704    1.3693   -0.1102 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7627    0.2888    0.2571 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1412   -0.9270    0.3553 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7825   -1.1038    0.1054 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2542   -2.3662    0.2318 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9696    1.7756   -1.3474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8512    0.1644   -2.0714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1288   -0.8397    0.2302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2770    0.8358    0.9214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7857   -0.5971   -1.0337 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0450    2.0758   -0.6436 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4419    2.3407   -0.1939 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8263    0.4027    0.4573 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7233   -1.7876    0.6378 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8215   -3.1588    0.4984 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  2  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 12  7  1  0
  4 14  1  0
  4 15  1  0
  5 16  1  0
  5 17  1  0
  6 18  1  0
  8 19  1  0
  9 20  1  0
 10 21  1  0
 11 22  1  0
 13 23  1  0
M  END
Download

PDB for NP0002894 (2-Hydroxyethyl salicylate)

HEADER    PROTEIN                                 17-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-APR-15         0                                  
HETATM    1  O   UNK     0       0.000  -4.620   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       4.001  -5.390   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       5.335  -3.080   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.336  -6.930   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.002  -7.700   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       5.335  -7.700   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8   12                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11    7   13                                                  
CONECT   13   12                                                            
MASTER        0    0    0    0    0    0    0    0   13    0   26    0
END
Download

3D PDB for NP0002894 (2-Hydroxyethyl salicylate)

COMPND    NP0002894
HETATM    1  O1  UNL     1      -0.952  -1.357  -0.417  1.00  0.00           O  
HETATM    2  C1  UNL     1      -0.419  -0.224  -0.518  1.00  0.00           C  
HETATM    3  O2  UNL     1      -1.238   0.826  -0.885  1.00  0.00           O  
HETATM    4  C2  UNL     1      -2.622   0.718  -1.153  1.00  0.00           C  
HETATM    5  C3  UNL     1      -3.404   0.213   0.040  1.00  0.00           C  
HETATM    6  O3  UNL     1      -4.752   0.163  -0.385  1.00  0.00           O  
HETATM    7  C4  UNL     1       1.011  -0.021  -0.258  1.00  0.00           C  
HETATM    8  C5  UNL     1       1.621   1.208  -0.361  1.00  0.00           C  
HETATM    9  C6  UNL     1       2.970   1.369  -0.110  1.00  0.00           C  
HETATM   10  C7  UNL     1       3.763   0.289   0.257  1.00  0.00           C  
HETATM   11  C8  UNL     1       3.141  -0.927   0.355  1.00  0.00           C  
HETATM   12  C9  UNL     1       1.782  -1.104   0.105  1.00  0.00           C  
HETATM   13  O4  UNL     1       1.254  -2.366   0.232  1.00  0.00           O  
HETATM   14  H1  UNL     1      -2.970   1.776  -1.347  1.00  0.00           H  
HETATM   15  H2  UNL     1      -2.851   0.164  -2.071  1.00  0.00           H  
HETATM   16  H3  UNL     1      -3.129  -0.840   0.230  1.00  0.00           H  
HETATM   17  H4  UNL     1      -3.277   0.836   0.921  1.00  0.00           H  
HETATM   18  H5  UNL     1      -4.786  -0.597  -1.034  1.00  0.00           H  
HETATM   19  H6  UNL     1       1.045   2.076  -0.644  1.00  0.00           H  
HETATM   20  H7  UNL     1       3.442   2.341  -0.194  1.00  0.00           H  
HETATM   21  H8  UNL     1       4.826   0.403   0.457  1.00  0.00           H  
HETATM   22  H9  UNL     1       3.723  -1.788   0.638  1.00  0.00           H  
HETATM   23  H10 UNL     1       1.821  -3.159   0.498  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    7
CONECT    3    4
CONECT    4    5   14   15
CONECT    5    6   16   17
CONECT    6   18
CONECT    7    8    8   12
CONECT    8    9   19
CONECT    9   10   10   20
CONECT   10   11   21
CONECT   11   12   12   22
CONECT   12   13
CONECT   13   23
END
Download

SMILES for NP0002894 (2-Hydroxyethyl salicylate)

OCCOC(=O)C1=CC=CC=C1O
Download

INCHI for NP0002894 (2-Hydroxyethyl salicylate)

InChI=1S/C9H10O4/c10-5-6-13-9(12)7-3-1-2-4-8(7)11/h1-4,10-11H,5-6H2
Download
View in JSmol
Synonyms
ValueSource
2-Hydroxybenzoic acid 2-hydroxyethyl esterChEBI
2-Hydroxyethyl 2-oxidanylbenzoateChEBI
Ethylene glycol monosalicylateChEBI
Ethylene glycol salicylateChEBI
NorgesicKegg
PhlogontKegg
2-Hydroxybenzoate 2-hydroxyethyl esterGenerator
2-Hydroxyethyl 2-oxidanylbenzoic acidGenerator
Ethylene glycol monosalicylic acidGenerator
Ethylene glycol salicylic acidGenerator
Glycol salicylic acidGenerator
2-Hydroxyethyl salicylic acidGenerator
Glycol monosalicylateMeSH
Hydroxyethyl salicylateMeSH
Ethyleneglycolmonosalicylic acid esterMeSH
MenthoneurinMeSH
Glycol salicylateMeSH
Chemical FormulaC9H10O4
Average Mass182.1750 Da
Monoisotopic Mass182.05791 Da
IUPAC Name2-hydroxyethyl 2-hydroxybenzoate
Traditional Nameglycol salicylate
CAS Registry NumberNot Available
SMILES
OCCOC(=O)C1=CC=CC=C1O
InChI Identifier
InChI=1S/C9H10O4/c10-5-6-13-9(12)7-3-1-2-4-8(7)11/h1-4,10-11H,5-6H2
InChI KeyLVYLCBNXHHHPSB-UHFFFAOYSA-N
Experimental Spectra
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 500 MHz, CDCl3, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, CDCl3, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 500 MHz, CDCl3, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 500 MHz, CDCl3, experimental)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as o-hydroxybenzoic acid esters. These are benzoic acid esters where the benzene ring is ortho-substituted with a hydroxy group.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassBenzoic acids and derivatives
Direct Parento-Hydroxybenzoic acid esters
Alternative Parents
Substituents
  • O-hydroxybenzoic acid ester
  • Salicylic acid or derivatives
  • Benzoyl
  • 1-hydroxy-4-unsubstituted benzenoid
  • 1-hydroxy-2-unsubstituted benzenoid
  • Phenol
  • Vinylogous acid
  • Carboxylic acid ester
  • Carboxylic acid derivative
  • Monocarboxylic acid or derivatives
  • Alcohol
  • Organooxygen compound
  • Primary alcohol
  • Hydrocarbon derivative
  • Organic oxide
  • Organic oxygen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting Point37.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Boiling Point294.00 to 295.00 °C. @ 760.00 mm Hg (est)The Good Scents Company Information System
Water Solubility12700 mg/L @ 25 °C (exp)The Good Scents Company Information System
LogP1.519 (est)The Good Scents Company Information System
Predicted Properties
PropertyValueSource
logP0.89ALOGPS
logP1.63ChemAxon
logS-1.7ALOGPS
pKa (Strongest Acidic)9.72ChemAxon
pKa (Strongest Basic)-2.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area66.76 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity46.36 m³·mol⁻¹ChemAxon
Polarizability18.04 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDDB11323
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID6616
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI ID86541
Good Scents IDrw1176831
References
General References
  1. Ulrich EL, Akutsu H, Doreleijers JF, Harano Y, Ioannidis YE, Lin J, Livny M, Mading S, Maziuk D, Miller Z, Nakatani E, Schulte CF, Tolmie DE, Kent Wenger R, Yao H, Markley JL: BioMagResBank. Nucleic Acids Res. 2008 Jan;36(Database issue):D402-8. doi: 10.1093/nar/gkm957. Epub 2007 Nov 4. [PubMed:17984079 ]
  2. Cordoba S, Garcia-Donoso C, Villanueva CA, Borbujo J: Allergic contact dermatitis from a veterinary antiinflammatory gel containing 2-hydroxyethyl salicylate. Dermatitis. 2011 May;22(3):171-2. [PubMed:21569750 ]